(E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

C22H21N5O3 — CID 69319910

IUPAC(E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCc1cc(-c2nc3c(cnn3CC)c(-c3cncc(C)c3)c2/C=C/C(=O)O)no1
InChIInChI=1S/C22H21N5O3/c1-4-15-9-18(26-30-15)21-16(6-7-19(28)29)20(14-8-13(3)10-23-11-14)17-12-24-27(5-2)22(17)25-21/h6-12H,4-5H2,1-3H3,(H,28,29)/b7-6+
InChIKeyFKNVYSZKOZGXSA-VOTSOKGWSA-N
MW403.44 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

(E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 69319910) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID69319910
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCc1cc(-c2nc3c(cnn3CC)c(-c3cncc(C)c3)c2/C=C/C(=O)O)no1
InChIInChI=1S/C22H21N5O3/c1-4-15-9-18(26-30-15)21-16(6-7-19(28)29)20(14-8-13(3)10-23-11-14)17-12-24-27(5-2)22(17)25-21/h6-12H,4-5H2,1-3H3,(H,28,29)/b7-6+
InChIKeyFKNVYSZKOZGXSA-VOTSOKGWSA-N
XLogP4.14
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (CID 69319910) is (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is CCc1cc(-c2nc3c(cnn3CC)c(-c3cncc(C)c3)c2/C=C/C(=O)O)no1.
What is the InChIKey of (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is FKNVYSZKOZGXSA-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-4-15-9-18(26-30-15)21-16(6-7-19(28)29)20(14-8-13(3)10-23-11-14)17-12-24-27(5-2)22(17)25-21/h6-12H,4-5H2,1-3H3,(H,28,29)/b7-6+.
What are the key properties of (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
(E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 403.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 69319910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).